1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one

C13H8Cl2N2OS2 — CID 65475704

IUPAC1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C13H8Cl2N2OS2/c1-2-8(18)9-3-4-10(19-9)11-6(14)5-7(15)12-13(11)17-20-16-12/h3-5H,2H2,1H3
InChIKeyWUAXUCAQUXYEAD-UHFFFAOYSA-N
MW343.26 g/mol
LogP5.32
Rot. Bonds3

About 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one

1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one (PubChem CID 65475704) has the molecular formula C13H8Cl2N2OS2 and a molecular weight of 343.26 g/mol. Its IUPAC name is 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
PubChem CID65475704
Molecular FormulaC13H8Cl2N2OS2
Molecular Weight343.26 g/mol
Exact Mass341.95
IUPAC Name1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one
SMILESCCC(=O)c1ccc(-c2c(Cl)cc(Cl)c3nsnc23)s1
InChIInChI=1S/C13H8Cl2N2OS2/c1-2-8(18)9-3-4-10(19-9)11-6(14)5-7(15)12-13(11)17-20-16-12/h3-5H,2H2,1H3
InChIKeyWUAXUCAQUXYEAD-UHFFFAOYSA-N
XLogP5.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.26
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The IUPAC name of 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one (CID 65475704) is 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one is CCC(=O)c1ccc(-c2c(Cl)cc(Cl)c3nsnc23)s1.
What is the InChIKey of 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
The InChIKey is WUAXUCAQUXYEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2OS2/c1-2-8(18)9-3-4-10(19-9)11-6(14)5-7(15)12-13(11)17-20-16-12/h3-5H,2H2,1H3.
What are the key properties of 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one?
1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one has a molecular weight of 343.26 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 65475704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).